Structure Database (LMSD)

Common Name
Isoetin 4'-glucuronide
Systematic Name
Synonyms
LM ID
LMPK12110888
Formula
C21H18O13
Exact Mass
Calculate m/z
478.074745
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Flavonoids [PK12]
Flavones and Flavonols [PK1211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Viridiplantae (#33090)
Flavonoid imported from http://metabolomics.jp/

String Representations

InChiKey (Click to copy)
RWFFSMNHMCPJTQ-ZFORQUDYSA-N
InChi (Click to copy)
InChI=1S/C21H18O13/c22-6-1-10(25)15-11(26)5-12(32-14(15)2-6)7-3-9(24)13(4-8(7)23)33-21-18(29)16(27)17(28)19(34-21)20(30)31/h1-5,16-19,21-25,27-29H,(H,30,31)/t16-,17-,18+,19-,21+/m0/s1
SMILES (Click to copy)
C1C(O)=C(O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](C(=O)O)O2)C=C(O)C=1C1=CC(=O)C2C(O)=CC(O)=CC=2O1

Other Databases

METABOLOMICS ID
FL3FALGS0007
PubChem CID
101921624

Calculated Physicochemical Properties

Heavy Atoms 34
Rings 4
Aromatic Rings 3
Rotatable Bonds 4
Van der Waals Molecular Volume 380.23
Topological Polar Surface Area 229.65
Hydrogen Bond Donors 8
Hydrogen Bond Acceptors 13
logP 1.89
Molar Refractivity 112.19

Admin

Created at
-
Updated at
4th Nov 2021